(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide

C13H21FN4O3S — CID 163637883

IUPAC(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide
SMILESCC(C)OC[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H21FN4O3S/c1-9(2)21-8-10-3-12(22(15,19)20)7-18(6-10)13-16-4-11(14)5-17-13/h4-5,9-10,12H,3,6-8H2,1-2H3,(H2,15,19,20)/t10-,12-/m1/s1
InChIKeyIBTGXVOTOZYOEW-ZYHUDNBSSA-N
MW332.40 g/mol
LogP0.52
Rot. Bonds5

About (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide

(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide (PubChem CID 163637883) has the molecular formula C13H21FN4O3S and a molecular weight of 332.40 g/mol. Its IUPAC name is (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide
PubChem CID163637883
Molecular FormulaC13H21FN4O3S
Molecular Weight332.40 g/mol
Exact Mass332.13
IUPAC Name(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide
SMILESCC(C)OC[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H21FN4O3S/c1-9(2)21-8-10-3-12(22(15,19)20)7-18(6-10)13-16-4-11(14)5-17-13/h4-5,9-10,12H,3,6-8H2,1-2H3,(H2,15,19,20)/t10-,12-/m1/s1
InChIKeyIBTGXVOTOZYOEW-ZYHUDNBSSA-N
XLogP0.52
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]methyl methanesulfonate
CID 86638746
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701377
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701506
(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701546
1-(5-Fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701660

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide?
The IUPAC name of (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide (CID 163637883) is (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide.
What is the SMILES notation for (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide?
The canonical SMILES for (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide is CC(C)OC[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1.
What is the InChIKey of (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide?
The InChIKey is IBTGXVOTOZYOEW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H21FN4O3S/c1-9(2)21-8-10-3-12(22(15,19)20)7-18(6-10)13-16-4-11(14)5-17-13/h4-5,9-10,12H,3,6-8H2,1-2H3,(H2,15,19,20)/t10-,12-/m1/s1.
What are the key properties of (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide?
(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide has a molecular weight of 332.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide is sourced from PubChem (CID 163637883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).